Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.325 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density3.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.761 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 0 0> | <0 1 1> | 120.3 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 60.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 289.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 312.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 236.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 241.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 236.5 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 144.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 252.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 144.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 236.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 241.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 180.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 315.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 157.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 187.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 288.1 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 180.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 108.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 108.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 180.5 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 337.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 180.5 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 78.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 236.5 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 144.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 324.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 180.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 260.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 144.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 288.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 249.6 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 180.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 216.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 236.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 216.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 108.0 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 337.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 236.5 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 144.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 360.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 289.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 288.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 252.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 360.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 300.8 |
BN (mp-984) | <0 0 1> | <1 0 1> | 289.1 |
BN (mp-984) | <1 0 0> | <1 1 1> | 173.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 324.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 324.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3Fe(BO2)5 (mp-761304) | 0.6778 | 0.132 | 4 |
CaGaBO4 (mp-557855) | 0.6249 | 0.000 | 4 |
Li3Mn(BO2)5 (mp-771291) | 0.7068 | 0.198 | 4 |
Li3Ni(BO2)5 (mp-771081) | 0.6957 | 0.092 | 4 |
MnZnPO5 (mvc-3247) | 0.6733 | 0.029 | 4 |
Na2TmPCO7 (mp-767566) | 0.1420 | 0.025 | 5 |
Na2LuPCO7 (mp-767562) | 0.0951 | 0.017 | 5 |
Na2MnCSO7 (mp-772331) | 0.2121 | 0.037 | 5 |
Na2ErPCO7 (mp-767573) | 0.1341 | 0.028 | 5 |
Na2SiSbCO7 (mp-770978) | 0.1632 | 0.081 | 5 |
Li12Mn3VP4(CO7)4 (mp-767666) | 0.6062 | 0.054 | 6 |
Na2LiMnPCO7 (mp-764273) | 0.4776 | 0.023 | 6 |
NaLi2CoPCO7 (mp-764251) | 0.5952 | 0.029 | 6 |
NaLiMnPCO7 (mp-763833) | 0.4219 | 0.000 | 6 |
CuP2H8CN2O5 (mp-24145) | 0.5448 | 0.288 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv In_d P C O |
Final Energy/Atom-6.4704 eV |
Corrected Energy-165.1225 eV
-165.1225 eV = -155.2904 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)